Benzyl Butyl Ether (Predicted)

Basic Info

FADB-China IDP1219
Molecular NameBenzyl Butyl Ether
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6111
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCCCCOCc1ccccc1
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9790
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7883
P-glycoprotein SubstrateSubstrate0.5482
P-glycoprotein InhibitorNon-inhibitor0.8399
Non-inhibitor0.9315
Renal Organic Cation TransporterNon-inhibitor0.6931
Distribution
Subcellular localizationMitochondria0.3957
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8277
CYP450 2D6 SubstrateNon-substrate0.7983
CYP450 3A4 SubstrateNon-substrate0.7177
CYP450 1A2 InhibitorNon-inhibitor0.5000
CYP450 2C9 InhibitorNon-inhibitor0.8592
CYP450 2D6 InhibitorNon-inhibitor0.8915
CYP450 2C19 InhibitorNon-inhibitor0.6343
CYP450 3A4 InhibitorNon-inhibitor0.9413
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7783
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5000
Non-inhibitor0.7258
AMES ToxicityNon AMES toxic0.9380
CarcinogensNon-carcinogens0.6426
Fish ToxicityHigh FHMT0.9603
Tetrahymena Pyriformis ToxicityHigh TPT0.9971
Honey Bee ToxicityHigh HBT0.6533
BiodegradationNot ready biodegradable0.5661
Acute Oral ToxicityIII0.7017
Carcinogenicity (Three-class)Non-required0.4804

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4935LogS
Caco-2 Permeability1.6361LogPapp, cm/s
Rat Acute Toxicity1.7177LD50, mol/kg
Fish Toxicity0.8006pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9758pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link